tert-butyl (6R,8aS)-6-ethynyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (6R,8aS)-6-formyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;(1-dimethoxyphosphoryl-2-oxopropylidene)-iminoazanium

C32H54N6O9P+ — CID 158151308

IUPACtert-butyl (6R,8aS)-6-ethynyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (6R,8aS)-6-formyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;(1-dimethoxyphosphoryl-2-oxopropylidene)-iminoazanium
SMILESC#C[C@H]1CC[C@H]2CN(C(=O)OC(C)(C)C)CCN21.CC(C)(C)OC(=O)N1CCN2[C@@H](CC[C@@H]2C=O)C1.COP(=O)(OC)C(=[N+]=N)C(C)=O
InChIInChI=1S/C14H22N2O2.C13H22N2O3.C5H10N2O4P/c1-5-11-6-7-12-10-15(8-9-16(11)12)13(17)18-14(2,3)4;1-13(2,3)18-12(17)14-6-7-15-10(8-14)4-5-11(15)9-16;1-4(8)5(7-6)12(9,10-2)11-3/h1,11-12H,6-10H2,2-4H3;9-11H,4-8H2,1-3H3;6H,1-3H3/q;;+1/t11-,12-;10-,11+;/m00./s1
InChIKeyFVTPFACLDMXYRJ-AOWCECHCSA-N
MW697.79 g/mol
LogP3.67
Rot. Bonds5

About tert-butyl (6R,8aS)-6-ethynyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (6R,8aS)-6-formyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;(1-dimethoxyphosphoryl-2-oxopropylidene)-iminoazanium

tert-butyl (6R,8aS)-6-ethynyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (6R,8aS)-6-formyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;(1-dimethoxyphosphoryl-2-oxopropylidene)-iminoazanium (PubChem CID 158151308) has the molecular formula C32H54N6O9P+ and a molecular weight of 697.79 g/mol. Its IUPAC name is tert-butyl (6R,8aS)-6-ethynyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (6R,8aS)-6-formyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;(1-dimethoxyphosphoryl-2-oxopropylidene)-iminoazanium.

Molecular Properties

Compound Nametert-butyl (6R,8aS)-6-ethynyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (6R,8aS)-6-formyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;(1-dimethoxyphosphoryl-2-oxopropylidene)-iminoazanium
PubChem CID158151308
Molecular FormulaC32H54N6O9P+
Molecular Weight697.79 g/mol
Exact Mass697.37
IUPAC Nametert-butyl (6R,8aS)-6-ethynyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (6R,8aS)-6-formyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;(1-dimethoxyphosphoryl-2-oxopropylidene)-iminoazanium
SMILESC#C[C@H]1CC[C@H]2CN(C(=O)OC(C)(C)C)CCN21.CC(C)(C)OC(=O)N1CCN2[C@@H](CC[C@@H]2C=O)C1.COP(=O)(OC)C(=[N+]=N)C(C)=O
InChIInChI=1S/C14H22N2O2.C13H22N2O3.C5H10N2O4P/c1-5-11-6-7-12-10-15(8-9-16(11)12)13(17)18-14(2,3)4;1-13(2,3)18-12(17)14-6-7-15-10(8-14)4-5-11(15)9-16;1-4(8)5(7-6)12(9,10-2)11-3/h1,11-12H,6-10H2,2-4H3;9-11H,4-8H2,1-3H3;6H,1-3H3/q;;+1/t11-,12-;10-,11+;/m00./s1
InChIKeyFVTPFACLDMXYRJ-AOWCECHCSA-N
XLogP3.67
TPSA173.18 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.79
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tert-butyl (6R,8aS)-6-ethynyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (6R,8aS)-6-formyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;(1-dimethoxyphosphoryl-2-oxopropylidene)-iminoazanium with MolForge

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Related Compounds

tert-butyl 4-cyclopropyl-3-ethynylpiperazine-1-carboxylate
CID 170903615
tert-butyl 3-formyl-4-methylpiperazine-1-carboxylate
CID 117273606
tert-butyl 4-[(2R)-but-3-yn-2-yl]oxypiperidine-1-carboxylate;tert-butyl 4-[(2R)-1-hydroxypropan-2-yl]oxypiperidine-1-carboxylate;tert-butyl 4-[(2R)-1-oxopropan-2-yl]oxypiperidine-1-carboxylate;1-diazo-1-dimethoxyphosphorylpropan-2-one
CID 158063975
tert-butyl 3-(methoxymethyl)pyrrolidine-1-carboxylate;ethane;formic acid
CID 144976953
tert-butyl 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxylate
CID 63788851
tert-butyl (3R)-3-ethynylazepane-1-carboxylate
CID 124677357
tert-butyl (3S)-3-methyl-4-piperidin-4-ylpiperazine-1-carboxylate
CID 86700515
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594
tert-butyl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 18545171
azane;tert-butyl 3-ethynylpyrrolidine-1-carboxylate
CID 175207277
tert-butyl (3R)-3-oxaldehydoylpyrrolidine-1-carboxylate
CID 171085787
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 50999127

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,8aS)-6-ethynyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (6R,8aS)-6-formyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;(1-dimethoxyphosphoryl-2-oxopropylidene)-iminoazanium?
The IUPAC name of tert-butyl (6R,8aS)-6-ethynyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (6R,8aS)-6-formyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;(1-dimethoxyphosphoryl-2-oxopropylidene)-iminoazanium (CID 158151308) is tert-butyl (6R,8aS)-6-ethynyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (6R,8aS)-6-formyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;(1-dimethoxyphosphoryl-2-oxopropylidene)-iminoazanium.
What is the SMILES notation for tert-butyl (6R,8aS)-6-ethynyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (6R,8aS)-6-formyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;(1-dimethoxyphosphoryl-2-oxopropylidene)-iminoazanium?
The canonical SMILES for tert-butyl (6R,8aS)-6-ethynyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (6R,8aS)-6-formyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;(1-dimethoxyphosphoryl-2-oxopropylidene)-iminoazanium is C#C[C@H]1CC[C@H]2CN(C(=O)OC(C)(C)C)CCN21.CC(C)(C)OC(=O)N1CCN2[C@@H](CC[C@@H]2C=O)C1.COP(=O)(OC)C(=[N+]=N)C(C)=O.
What is the InChIKey of tert-butyl (6R,8aS)-6-ethynyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (6R,8aS)-6-formyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;(1-dimethoxyphosphoryl-2-oxopropylidene)-iminoazanium?
The InChIKey is FVTPFACLDMXYRJ-AOWCECHCSA-N. The full InChI is InChI=1S/C14H22N2O2.C13H22N2O3.C5H10N2O4P/c1-5-11-6-7-12-10-15(8-9-16(11)12)13(17)18-14(2,3)4;1-13(2,3)18-12(17)14-6-7-15-10(8-14)4-5-11(15)9-16;1-4(8)5(7-6)12(9,10-2)11-3/h1,11-12H,6-10H2,2-4H3;9-11H,4-8H2,1-3H3;6H,1-3H3/q;;+1/t11-,12-;10-,11+;/m00./s1.
What are the key properties of tert-butyl (6R,8aS)-6-ethynyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (6R,8aS)-6-formyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;(1-dimethoxyphosphoryl-2-oxopropylidene)-iminoazanium?
tert-butyl (6R,8aS)-6-ethynyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (6R,8aS)-6-formyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;(1-dimethoxyphosphoryl-2-oxopropylidene)-iminoazanium has a molecular weight of 697.79 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,8aS)-6-ethynyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (6R,8aS)-6-formyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;(1-dimethoxyphosphoryl-2-oxopropylidene)-iminoazanium is sourced from PubChem (CID 158151308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).